MMsINC Database Search


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MMsINC code: MMs01034171

Type: Neutral
Formula: C₂₆H₃₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)CCNCc1c(C(O)=O)c(n(Cc2ccccc2C)c1C)C

InChI:

InChI=1/C26H32N2O3/c1-5-31-23-12-10-21(11-13-23)14-15-27-16-24-19(3)28(20(4)25(24)26(29)30)17-22-9-7-6-8-18(22)2/h6-13,27H,5,14-17H2,1-4H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.861 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -4.50757	SlogP: 5.42363	Reactive groups: 0

Topological Properties
Globularity: 0.0530294	Sterimol/B1: 4.41862	Sterimol/B2: 4.53716	Sterimol/B3: 4.62401
Sterimol/B4: 6.90174	Sterimol/L: 22.3046

Surface and Volume Properties
Accessible surface: 781.426	Positive charged surface: 504.993	Negative charged surface: 276.433	Volume: 437.625
Hydrophobic surface: 639.704	Hydrophilic surface: 141.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.